1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-[(2,3,5-triiodophenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate

C120H104F10I22O58S10-10 — CID 158288223

About 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-[(2,3,5-triiodophenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate

1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-[(2,3,5-triiodophenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate (PubChem CID 158288223) has the molecular formula C120H104F10I22O58S10-10 and a molecular weight of 5776.63 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-[(2,3,5-triiodophenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-[(2,3,5-triiodophenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate
• PubChem CID: 158288223
• Molecular Formula: C120H104F10I22O58S10-10
• Molecular Weight: 5776.63 g/mol
• Exact Mass: 5774.13
• IUPAC Name: 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-[(2,3,5-triiodophenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate
• SMILES: O=C(/C=C/C(=O)Oc1c(I)cc(I)cc1I)OCC(F)(F)S(=O)(=O)[O-].O=C(CC(=O)Oc1c(I)cc(I)cc1I)OCCS(=O)(=O)[O-].O=C(CCC(=O)Oc1c(I)cc(I)cc1I)OCC(F)(F)S(=O)(=O)[O-].O=C(CCCC(=O)Oc1c(I)cc(I)cc1I)OCCS(=O)(=O)[O-].O=C(OCc1cc(I)cc(I)c1I)C12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.O=C(OCc1ccc(I)cc1)C1CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC1.O=S(=O)([O-])CCOc1c(I)cc(I)cc1I.O=S(=O)([O-])CCOc1ccc(I)cc1.O=S(=O)([O-])CCOc1cccc(I)c1.O=S(=O)([O-])CCOc1ccccc1I
• InChI: InChI=1S/C22H22F3I3O7S.C18H20F3IO7S.C13H13I3O7S.C12H9F2I3O7S.C12H7F2I3O7S.C11H9I3O7S.C8H7I3O4S.3C8H9IO4S/c23-22(24,25)16(9-36(31,32)33)35-19(30)21-6-11-1-12(7-21)5-20(4-11,10-21)18(29)34-8-13-2-14(26)3-15(27)17(13)28;19-18(20,21)15(10-30(25,26)27)29-17(24)13-5-3-12(4-6-13)16(23)28-9-11-1-7-14(22)8-2-11;14-8-6-9(15)13(10(16)7-8)23-12(18)3-1-2-11(17)22-4-5-24(19,20)21;2*13-12(14,25(20,21)22)5-23-9(18)1-2-10(19)24-11-7(16)3-6(15)4-8(11)17;12-6-3-7(13)11(8(14)4-6)21-10(16)5-9(15)20-1-2-22(17,18)19;9-5-3-6(10)8(7(11)4-5)15-1-2-16(12,13)14;9-7-1-3-8(4-2-7)13-5-6-14(10,11)12;9-7-2-1-3-8(6-7)13-4-5-14(10,11)12;9-7-3-1-2-4-8(7)13-5-6-14(10,11)12/h2-3,11-12,16H,1,4-10H2,(H,31,32,33);1-2,7-8,12-13,15H,3-6,9-10H2,(H,25,26,27);6-7H,1-5H2,(H,19,20,21);3-4H,1-2,5H2,(H,20,21,22);1-4H,5H2,(H,20,21,22);3-4H,1-2,5H2,(H,17,18,19);3-4H,1-2H2,(H,12,13,14);1-4H,5-6H2,(H,10,11,12);1-3,6H,4-5H2,(H,10,11,12);1-4H,5-6H2,(H,10,11,12)/p-10/b;;;;2-1+
• InChIKey: GLAUAOBJJVENEW-VTIJBPCASA-D
• XLogP: 24.44
• TPSA: 924.52 Ų
• H-Bond Acceptors: 58
• Rotatable Bonds: 57
• Heavy Atoms: 220
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5776.63
LogP ≤ 5	24.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	58

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-[(2,3,5-triiodophenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate?

The IUPAC name of 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-[(2,3,5-triiodophenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate (CID 158288223) is 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-[(2,3,5-triiodophenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate.

What is the SMILES notation for 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-[(2,3,5-triiodophenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate?

The canonical SMILES for 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-[(2,3,5-triiodophenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate is O=C(/C=C/C(=O)Oc1c(I)cc(I)cc1I)OCC(F)(F)S(=O)(=O)[O-].O=C(CC(=O)Oc1c(I)cc(I)cc1I)OCCS(=O)(=O)[O-].O=C(CCC(=O)Oc1c(I)cc(I)cc1I)OCC(F)(F)S(=O)(=O)[O-].O=C(CCCC(=O)Oc1c(I)cc(I)cc1I)OCCS(=O)(=O)[O-].O=C(OCc1cc(I)cc(I)c1I)C12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.O=C(OCc1ccc(I)cc1)C1CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC1.O=S(=O)([O-])CCOc1c(I)cc(I)cc1I.O=S(=O)([O-])CCOc1ccc(I)cc1.O=S(=O)([O-])CCOc1cccc(I)c1.O=S(=O)([O-])CCOc1ccccc1I.

What is the InChIKey of 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-[(2,3,5-triiodophenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate?

The InChIKey is GLAUAOBJJVENEW-VTIJBPCASA-D. The full InChI is InChI=1S/C22H22F3I3O7S.C18H20F3IO7S.C13H13I3O7S.C12H9F2I3O7S.C12H7F2I3O7S.C11H9I3O7S.C8H7I3O4S.3C8H9IO4S/c23-22(24,25)16(9-36(31,32)33)35-19(30)21-6-11-1-12(7-21)5-20(4-11,10-21)18(29)34-8-13-2-14(26)3-15(27)17(13)28;19-18(20,21)15(10-30(25,26)27)29-17(24)13-5-3-12(4-6-13)16(23)28-9-11-1-7-14(22)8-2-11;14-8-6-9(15)13(10(16)7-8)23-12(18)3-1-2-11(17)22-4-5-24(19,20)21;2*13-12(14,25(20,21)22)5-23-9(18)1-2-10(19)24-11-7(16)3-6(15)4-8(11)17;12-6-3-7(13)11(8(14)4-6)21-10(16)5-9(15)20-1-2-22(17,18)19;9-5-3-6(10)8(7(11)4-5)15-1-2-16(12,13)14;9-7-1-3-8(4-2-7)13-5-6-14(10,11)12;9-7-2-1-3-8(6-7)13-4-5-14(10,11)12;9-7-3-1-2-4-8(7)13-5-6-14(10,11)12/h2-3,11-12,16H,1,4-10H2,(H,31,32,33);1-2,7-8,12-13,15H,3-6,9-10H2,(H,25,26,27);6-7H,1-5H2,(H,19,20,21);3-4H,1-2,5H2,(H,20,21,22);1-4H,5H2,(H,20,21,22);3-4H,1-2,5H2,(H,17,18,19);3-4H,1-2H2,(H,12,13,14);1-4H,5-6H2,(H,10,11,12);1-3,6H,4-5H2,(H,10,11,12);1-4H,5-6H2,(H,10,11,12)/p-10/b;;;;2-1+;;;;;.

What are the key properties of 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-[(2,3,5-triiodophenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate?

1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-[(2,3,5-triiodophenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate has a molecular weight of 5776.63 g/mol, XLogP of 24.44, 57 rotatable bonds, 0 hydrogen bond donors, and 58 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-[(2,3,5-triiodophenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate is sourced from PubChem (CID 158288223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).